4-(2,1,3-benzoxadiazol-4-yl)-1-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 635618
• Molecular Formular: C17H13N5O2S
• Molecular Mass: 351.38242
• Monoisotopic Mass: 351.07899568
• SMILES: c12c(C(c3c4c(non4)ccc3)CC(=O)N2)cnn1Cc1sccc1
• Canonical SMILES: O=C1CC(c2cccc3c2non3)c2c(N1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C17H13N5O2S/c23-15-7-12(11-4-1-5-14-16(11)21-24-20-14)13-8-18-22(17(13)19-15)9-10-3-2-6-25-10/h1-6,8,12H,7,9H2,(H,19,23)
• InChIKey: AAAWOGGUZUEADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzoxadiazol-4-yl)-1-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(2,1,3-benzoxadiazol-4-yl)-1-(thiophen-2-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(2,1,3-benzoxadiazol-4-yl)-1-(2-thienylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.22317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.441924
• LogD (pH = 7.4): 2.441969
• Log P: 2.44197
• Molar Refractivity: 104.5655 cm^3
• Polarizability: 35.398365 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.82
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 3